About artificially increase the SOC strength in VASP

[guojun_zhao1]

Dear Vasp Community,
Recently, we did some works related to toplogical semimetals. To check whether band crossings in these materials are preserved under spin-orbit coupling (SOC), we need to compute the band structrues with artificially increasing SOC strength (e.g., by 20 times ). To achieve this, how should we modify the code and recompile VASP?

Your early reply is highly appreciated.

[yuanchang_li]

Dear guojun,
I meet the same question recently, have you got the answer that how to increase the SOC strength artificially in VASP?
Could you please help me?
Thanks in advance.

[andreas.singraber]

Hello!

You could modify one line in the code directly to achieve this artificial SOC strengthening: in the file "relativistic.F" go to line 84 and hard-code the desired multiplicative factor:

Code: Select all

DO I=1,R%NMAX                                                             
!        KSI(I)=INVMC2*(RYTOEV/(RYTOEV-0.5_q*APOT(I)/C/C))*DPOT(I)/R%R(I)       
         KSI(I)=INVMC2*(1._q/(1._q-APOT(I)/(2._q*RYTOEV)/C/C/2._q)**2)*DPOT(I)/R%R(I)   ! <--- change this line
ENDDO

Hope this helps!

Best,
Andreas